GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-03-c1/3aa-adbrettphos-03-c1-orcasp 3aa-adbrettphos-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5144
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C53H72BO6PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 O4 2.117093
Pd1 O2 2.019596
Pd1 P28 2.295902
Pd1 C9 2.368488
O2 H3 0.978775
O4 H6 0.980445
O4 B7 1.569916
O5 H27 0.973285
O5 B7 1.447804
B7 C9 1.658430
B7 O8 1.440746
O8 H26 0.971553
C9 C10 1.415623
C9 C11 1.442432
C10 H21 1.104639
C10 C14 1.443207
C11 C12 1.376840
C11 H19 1.101032
C12 H20 1.102310
C12 C13 1.436824
C13 C14 1.437675
C13 C18 1.421404
C14 C15 1.420607
C15 C16 1.391954
C15 H24 1.101769
C16 H25 1.100483
C16 C17 1.416768
C17 C18 1.391807
C17 H22 1.100399
C18 H23 1.101369
P28 C54 1.927061
P28 C29 1.932926
P28 C79 1.905861
C29 C30 1.549121
C29 C51 1.546900
C29 C48 1.543996
C30 H31 1.106334
C30 C33 1.544159
C30 H32 1.107336
C33 H34 1.111397
C33 C35 1.539304
C33 C45 1.535218
C35 H36 1.111660
C35 C37 1.538632
C35 H44 1.111342
C37 C39 1.539738
C37 C48 1.542189
C37 H38 1.111432
C39 C40 1.539655
C39 H42 1.111814
C39 H43 1.111229
C40 C51 1.543170
C40 H41 1.111051
C40 C45 1.535514
C45 H46 1.106011
C45 H47 1.111803
C48 H50 1.103280
C48 H49 1.107909
C51 H53 1.105852
C51 H52 1.108418
C54 C76 1.555909
C54 C73 1.545894
C54 C55 1.541627
C55 H56 1.105208
C55 H57 1.108526
C55 C58 1.544309
C58 C60 1.538384
C58 H59 1.111553
C58 C70 1.538998
C60 H61 1.109247
C60 H69 1.112010
C60 C62 1.538235
C62 H63 1.111602
C62 C73 1.541641
C62 C64 1.537077
C64 H67 1.109581
C64 C65 1.537543
C64 H68 1.111888
C65 H66 1.111165
C65 C70 1.538990
C65 C76 1.542498
C70 H71 1.112362
C70 H72 1.111487
C73 H75 1.105608
C73 H74 1.099655
C76 H78 1.107223
C76 H77 1.103733
C79 C96 1.428623
C79 C80 1.439516
C80 O91 1.369679
C80 C81 1.398871
C81 C83 1.397338
C81 H82 1.097173
C83 H84 1.097132
C83 C85 1.398240
C85 C96 1.434265
C85 O86 1.367313
O86 C87 1.413074
C87 H89 1.105738
C87 H88 1.113527
C87 H90 1.113474
O91 C92 1.412046
C92 H93 1.112502
C92 H95 1.113108
C92 H94 1.105995
C96 C97 1.509850
C97 C124 1.424087
C97 C98 1.429758
C98 C109 1.406775
C98 C99 1.530992
C99 H104 1.109513
C99 C105 1.535954
C99 C100 1.541293
C100 H101 1.109506
C100 H103 1.110340
C100 H102 1.104776
C105 H108 1.107928
C105 H107 1.106707
C105 H106 1.110295
C109 C111 1.403559
C109 H110 1.100357
C111 C114 1.522241
C111 C112 1.402614
C112 C124 1.406969
C112 H113 1.101175
C114 C120 1.537138
C114 C116 1.539180
C114 H115 1.112068
C116 H117 1.109666
C116 H118 1.108332
C116 H119 1.110079
C120 H123 1.109911
C120 H122 1.107913
C120 H121 1.109301
C124 C125 1.528389
C125 C127 1.541115
C125 C131 1.539711
C125 H126 1.106996
C127 H130 1.104138
C127 H129 1.109931
C127 H128 1.109838
C131 H132 1.106083
C131 H133 1.109257
C131 H134 1.109460

Solvation input

CPCM Dielectric -0.02048199Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -3000.09955355 Eh
Nuclear Repulsion 11793.00199586 Eh
Electronic Energy -14793.10154941 Eh
One Electron Energy -27663.16954814 Eh
Two Electron Energy 12870.06799872 Eh
Potential Energy -5909.92890411 Eh
Kinetic Energy 2909.82935056 Eh
Virial Ratio 2.03102251
MP2 Energy -3005.19972107 Eh
Dispersion correction -0.136771800 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 183.34179 -182.46143 0.88036
y -115.61168 111.37106 -4.24062
z -103.46670 104.03355 0.56685
μ [Debye] 11.10252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3000.09955355 Eh
CPCM Dielectric -0.02048199 Eh
Nuclear Repulsion 11793.00199586 Eh
MP2 Energy -3005.19972107 Eh
Dispersion correction -0.136771800 Eh

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